Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC[C@H](C)Oc1cc(Oc2ccc3c(c2)OCN(C)C3=O)cc(C(=O)Nc2cc[nH]n2)c1
InChiKey
IPIOTOYOPYUTPP-AWEZNQCLSA-N
Route Content Hash
7ccd9464768ee46fba6303e3833aab1696e8c17a90271e399298df8f836901e7
Route Signature
90b7f50920d5d82c0dee298e84970a911940d4f608b38c196f15829e7b37c552
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07sw00zl5idds2lf0si3",
"signature": "90b7f50920d5d82c0dee298e84970a911940d4f608b38c196f15829e7b37c552",
"contentHash": "7ccd9464768ee46fba6303e3833aab1696e8c17a90271e399298df8f836901e7",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07sw00zk5iddff16fyg3",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-06434",
"moleculeId": "h9fmtm9op51pkcja1ackmwzt",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "h9fmtm9op51pkcja1ackmwzt",
"inchikey": "IPIOTOYOPYUTPP-AWEZNQCLSA-N",
"smiles": "COC[C@H](C)Oc1cc(Oc2ccc3c(c2)OCN(C)C3=O)cc(C(=O)Nc2cc[nH]n2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07sw00zm5idd2d3iw6hs",
"routeId": "cmisc07sw00zl5idds2lf0si3",
"moleculeId": "h9fmtm9op51pkcja1ackmwzt",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090105214A1;0575;693571\",\"rsmi\":\"CC(C)(C)OC(=O)[n:30]1[n:29][c:28]([NH:27][C:25]([c:24]2[cH:23][c:9]([O:10][c:11]3[cH:12][c:13]4[c:14]([cH:15][cH:16]3)[C:17](=[O:18])[N:19]([CH3:20])[CH2:21][O:22]4)[cH:8][c:7]([O:6][C@H:4]([CH2:3][O:2][CH3:1])[CH3:5])[cH:33]2)=[O:26])[cH:32][cH:31]1>ClCCl.O=C(O)C(F)(F)F>[CH3:1][O:2][CH2:3][C@H:4]([CH3:5])[O:6][c:7]1[cH:8][c:9]([O:10][c:11]2[cH:12][c:13]3[c:14]([cH:15][cH:16]2)[C:17](=[O:18])[N:19]([CH3:20])[CH2:21][O:22]3)[cH:23][c:24]([C:25](=[O:26])[NH:27][c:28]2[n:29][nH:30][cH:31][cH:32]2)[cH:33]1\"}",
"molecule": {
"id": "h9fmtm9op51pkcja1ackmwzt",
"inchikey": "IPIOTOYOPYUTPP-AWEZNQCLSA-N",
"smiles": "COC[C@H](C)Oc1cc(Oc2ccc3c(c2)OCN(C)C3=O)cc(C(=O)Nc2cc[nH]n2)c1"
},
"children": [
{
"id": "cmisc07sw00zn5iddtorp8di0",
"routeId": "cmisc07sw00zl5idds2lf0si3",
"moleculeId": "ufgn0cpfcud5ble5ck4wkqke",
"parentId": "cmisc07sw00zm5idd2d3iw6hs",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090105214A1;0579;693572\",\"rsmi\":\"O[C:25]([c:24]1[cH:23][c:9]([O:10][c:11]2[cH:12][c:13]3[c:14]([cH:15][cH:16]2)[C:17](=[O:18])[N:19]([CH3:20])[CH2:21][O:22]3)[cH:8][c:7]([O:6][C@H:4]([CH2:3][O:2][CH3:1])[CH3:5])[cH:40]1)=[O:26].[NH2:27][c:28]1[n:29][n:30]([C:31](=[O:32])[O:33][C:34]([CH3:35])([CH3:36])[CH3:37])[cH:38][cH:39]1>CC(C)=C(Cl)N(C)C.ClCCl.c1ccncc1>[CH3:1][O:2][CH2:3][C@H:4]([CH3:5])[O:6][c:7]1[cH:8][c:9]([O:10][c:11]2[cH:12][c:13]3[c:14]([cH:15][cH:16]2)[C:17](=[O:18])[N:19]([CH3:20])[CH2:21][O:22]3)[cH:23][c:24]([C:25](=[O:26])[NH:27][c:28]2[n:29][n:30]([C:31](=[O:32])[O:33][C:34]([CH3:35])([CH3:36])[CH3:37])[cH:38][cH:39]2)[cH:40]1\"}",
"molecule": {
"id": "ufgn0cpfcud5ble5ck4wkqke",
"inchikey": "SMGUWUUYWCMYEE-KRWDZBQOSA-N",
"smiles": "COC[C@H](C)Oc1cc(Oc2ccc3c(c2)OCN(C)C3=O)cc(C(=O)Nc2ccn(C(=O)OC(C)(C)C)n2)c1"
},
"children": [
{
"id": "cmisc07sw00zo5iddw9qa73xl",
"routeId": "cmisc07sw00zl5idds2lf0si3",
"moleculeId": "ps2gisn3nuwtwvyuc9fx2uye",
"parentId": "cmisc07sw00zn5iddtorp8di0",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090105214A1;0583;693573\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7].[nH:8]1[cH:9][cH:10][c:11]([NH2:12])[n:13]1>CCOC(C)=O.CN(C)C=O.O=C(O)O.[HH].[Na+].[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[n:8]1[cH:9][cH:10][c:11]([NH2:12])[n:13]1\"}",
"molecule": {
"id": "ps2gisn3nuwtwvyuc9fx2uye",
"inchikey": "SLWKHFGJHAEQPD-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)n1ccc(N)n1"
},
"children": [
{
"id": "cmisc07sx00zq5iddjy9zdan9",
"routeId": "cmisc07sw00zl5idds2lf0si3",
"moleculeId": "fqrb2g3v55yvlrjtvwohryhl",
"parentId": "cmisc07sw00zo5iddw9qa73xl",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fqrb2g3v55yvlrjtvwohryhl",
"inchikey": "DYHSDKLCOJIUFX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C"
},
"children": []
},
{
"id": "cmisc07sx00zr5iddvngzp0b8",
"routeId": "cmisc07sw00zl5idds2lf0si3",
"moleculeId": "t71mezi8whd6q796myrconii",
"parentId": "cmisc07sw00zo5iddw9qa73xl",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "t71mezi8whd6q796myrconii",
"inchikey": "JVVRJMXHNUAPHW-UHFFFAOYSA-N",
"smiles": "Nc1cc[nH]n1"
},
"children": []
}
]
},
{
"id": "cmisc07sx00zp5iddf5swe2gy",
"routeId": "cmisc07sw00zl5idds2lf0si3",
"moleculeId": "fps7ex77534j651qxdcyxqce",
"parentId": "cmisc07sw00zn5iddtorp8di0",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090105214A1;0586;693574\",\"rsmi\":\"F[c:11]1[cH:12][c:13]2[c:14]([cH:15][cH:16]1)[C:17](=[O:18])[N:19]([CH3:20])[CH2:21][O:22]2.[CH3:1][O:2][CH2:3][C@H:4]([CH3:5])[O:6][c:7]1[cH:8][c:9]([OH:10])[cH:23][c:24]([C:25](=[O:26])[OH:27])[cH:28]1>CC#N.CCOC(C)=O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][CH2:3][C@H:4]([CH3:5])[O:6][c:7]1[cH:8][c:9]([O:10][c:11]2[cH:12][c:13]3[c:14]([cH:15][cH:16]2)[C:17](=[O:18])[N:19]([CH3:20])[CH2:21][O:22]3)[cH:23][c:24]([C:25](=[O:26])[OH:27])[cH:28]1\"}",
"molecule": {
"id": "fps7ex77534j651qxdcyxqce",
"inchikey": "PPSTXULCXCAGFK-LBPRGKRZSA-N",
"smiles": "COC[C@H](C)Oc1cc(Oc2ccc3c(c2)OCN(C)C3=O)cc(C(=O)O)c1"
},
"children": [
{
"id": "cmisc07sx00zs5iddeuq4z69l",
"routeId": "cmisc07sw00zl5idds2lf0si3",
"moleculeId": "vkhkq7z92vgk5cywnntb8omp",
"parentId": "cmisc07sx00zp5iddf5swe2gy",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vkhkq7z92vgk5cywnntb8omp",
"inchikey": "HDGWFTVUCOOVNT-UHFFFAOYSA-N",
"smiles": "CN1COc2cc(F)ccc2C1=O"
},
"children": []
},
{
"id": "cmisc07sx00zt5iddpi1ukryr",
"routeId": "cmisc07sw00zl5idds2lf0si3",
"moleculeId": "vwf70v4yfalu5beib2cn4st8",
"parentId": "cmisc07sx00zp5iddf5swe2gy",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vwf70v4yfalu5beib2cn4st8",
"inchikey": "IJHZTGIAQNRARD-ZETCQYMHSA-N",
"smiles": "COC[C@H](C)Oc1cc(O)cc(C(=O)O)c1"
},
"children": []
}
]
}
]
}
]
}
}